CID 11171292

258530-60-8

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

C1CS(=O)CCN1CC(=O)O

InChI

InChI=1S/C6H11NO3S/c8-6(9)5-7-1-3-11(10)4-2-7/h1-5H2,(H,8,9)

InChIKey

TWWNQWJYPVUSNF-UHFFFAOYSA-N

Compound name

2-(1-oxo-1,4-thiazinan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 177.04596 Da
Monoisotopic Mass: -3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	178.053236	134.7
[M+Na]+	200.035178	140.9
[M-H]-	176.038684	135.2
[M+NH4]+	195.079783	153.0
[M+K]+	216.009118	139.2
[M+H-H2O]+	160.043220	128.9
[M+HCOO]-	222.044161	147.8
[M+CH3COO]-	236.059811	173.7
[M+Na-2H]-	198.020626	136.0
[M]+	177.04541142	132.8
[M]-	177.04650858	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe